Binding information for 3bwk_ligand_3_170.mol2(FDBF00325)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bwk_ligand_3_170.mol2 | 3bwk | 1 | -5.33 | CCC[S](O)O | 6 |
Structure and binding mode of 3bwk_ligand_3_170.mol2(FDBF00325)
Important binding residues for 3bwk_ligand_3_170.mol2(FDBF00325)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bwk | TRP52 | -0.34 | 1.58 | 1.24 | -1.56 | -0.32 |
| 3bwk | ASP163 | -0.01 | -26.98 | -26.99 | 26.69 | -0.31 |
| 3bwk | HIS183 | -0.71 | -3.86 | -4.57 | 1.67 | -2.89 |
